4UMT

Structure of MELK in complex with inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE	polymer	356	40922.3	1	UniProt (Q14680) Pfam (PF00069) Pfam (PF21594)	HOMO SAPIENS (HUMAN)	HMELK, PROTEIN KINASE EG3, PEG3 KINASE, PROTEIN KINASE PK38, HPK38, TYROSINE-PROTEIN KINASE MELK
2	B (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
3	C (A)	1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium	non-polymer		389.5	1	Chemie (47W)
4	D (A)	water	water		18.0	198	Chemie (HOH)

Sequence modifications

A: 1 - 336 (UniProt: Q14680)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Thr 213	Asn 213	engineered mutation
Ala 214	Val 214	engineered mutation
Ala 215	Met 215	engineered mutation
Val 218	Tyr 218	engineered mutation
Ala 219	Lys 219	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	40922.3
Non-Polymers*	Number of molecules	2
	Total formula weight	467.6
All*	Total formula weight	41389.9

*Water molecules are not included.